PUBCHEM-ZINC03634589

MMsINC code: MMs03028977

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₅
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C20H22N2O5/c1-13(20(25)26)21-19(24)17(12-14-8-10-16(27-2)11-9-14)22-18(23)15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t13-,17-/m1/s1

Potential Energy
Epot(MMFF94)=95.6366 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.405 g/mol
• logS: -3.90638
• SlogP: 1.62557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0859156
• Sterimol/B1: 2.80685
• Sterimol/B2: 4.53889
• Sterimol/B3: 6.18723
• Sterimol/B4: 6.5827
• Sterimol/L: 16.6271

Surface and Volume Properties

• Accessible surface: 650.321
• Positive charged surface: 394.707
• Negative charged surface: 255.614
• Volume: 353.125
• Hydrophobic surface: 472.336
• Hydrophilic surface: 177.985

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1